5-methylsulfanylbenzene-1,3-dicarbaldehyde

C9H8O2S — CID 88958791

IUPAC5-methylsulfanylbenzene-1,3-dicarbaldehyde
SMILESCSc1cc(C=O)cc(C=O)c1
InChIInChI=1S/C9H8O2S/c1-12-9-3-7(5-10)2-8(4-9)6-11/h2-6H,1H3
InChIKeyQPUQOKCQDLJJAJ-UHFFFAOYSA-N
MW180.23 g/mol
LogP2.03
Rot. Bonds3

About 5-methylsulfanylbenzene-1,3-dicarbaldehyde

5-methylsulfanylbenzene-1,3-dicarbaldehyde (PubChem CID 88958791) has the molecular formula C9H8O2S and a molecular weight of 180.23 g/mol. Its IUPAC name is 5-methylsulfanylbenzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name5-methylsulfanylbenzene-1,3-dicarbaldehyde
PubChem CID88958791
Molecular FormulaC9H8O2S
Molecular Weight180.23 g/mol
Exact Mass180.02
IUPAC Name5-methylsulfanylbenzene-1,3-dicarbaldehyde
SMILESCSc1cc(C=O)cc(C=O)c1
InChIInChI=1S/C9H8O2S/c1-12-9-3-7(5-10)2-8(4-9)6-11/h2-6H,1H3
InChIKeyQPUQOKCQDLJJAJ-UHFFFAOYSA-N
XLogP2.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanylbenzene-1,3-dicarbaldehyde?
The IUPAC name of 5-methylsulfanylbenzene-1,3-dicarbaldehyde (CID 88958791) is 5-methylsulfanylbenzene-1,3-dicarbaldehyde.
What is the SMILES notation for 5-methylsulfanylbenzene-1,3-dicarbaldehyde?
The canonical SMILES for 5-methylsulfanylbenzene-1,3-dicarbaldehyde is CSc1cc(C=O)cc(C=O)c1.
What is the InChIKey of 5-methylsulfanylbenzene-1,3-dicarbaldehyde?
The InChIKey is QPUQOKCQDLJJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S/c1-12-9-3-7(5-10)2-8(4-9)6-11/h2-6H,1H3.
What are the key properties of 5-methylsulfanylbenzene-1,3-dicarbaldehyde?
5-methylsulfanylbenzene-1,3-dicarbaldehyde has a molecular weight of 180.23 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanylbenzene-1,3-dicarbaldehyde is sourced from PubChem (CID 88958791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).